2-(4-oxo-3,4-dihydrophthalazin-1-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]propanamide

• ChemBase ID: 373235
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCCCn1nncc1)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCCCn1nncc1
• InChI: InChI=1S/C16H18N6O2/c1-11(15(23)17-7-4-9-22-10-8-18-21-22)14-12-5-2-3-6-13(12)16(24)20-19-14/h2-3,5-6,8,10-11H,4,7,9H2,1H3,(H,17,23)(H,20,24)
• InChIKey: TXPFVARPYPMWQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-3,4-dihydrophthalazin-1-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]propanamide
• IUPAC Traditional name: 2-(4-oxo-3H-phthalazin-1-yl)-N-[3-(1,2,3-triazol-1-yl)propyl]propanamide
• Synonyms: 2-(4-oxo-3,4-dihydrophthalazin-1-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.043436
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5956384
• LogD (pH = 7.4): 0.59555954
• Log P: 0.5956471
• Molar Refractivity: 99.8486 cm^3
• Polarizability: 32.82149 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.15
• LOG S: -2.76
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 6